Structure of PDB 4hiq Chain B Binding Site BS01

Receptor Information
>4hiq Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVITN
Ligand information
Ligand ID16V
InChIInChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWBFUHHBPNXWNCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(n[nH]1)C)CCCOc2cc(ccc2F)C(=O)O
CACTVS 3.370Cc1[nH]nc(C)c1CCCOc2cc(ccc2F)C(O)=O
ACDLabs 12.01O=C(O)c2cc(OCCCc1c(nnc1C)C)c(F)cc2
FormulaC15 H17 F N2 O3
Name3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
ChEMBLCHEMBL3940890
DrugBankDB17999
ZINCZINC000098207925
PDB chain4hiq Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hiq AG10 inhibits amyloidogenesis and cellular toxicity of the familial amyloid cardiomyopathy-associated V122I transthyretin.
Resolution1.18 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110 S117 V121
Binding residue
(residue number reindexed from 1)		K6 L8 A99 L101 S108 V112
Annotation score1
Binding affinityMOAD: Kd=6.2nM
PDBbind-CN: -logKd/Ki=8.21,Kd=6.2nM
BindingDB: Kd=4.8nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hiq, PDBe:4hiq, PDBj:4hiq
PDBsum4hiq
PubMed23716704
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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